CAS RN: 6451-73-6
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- Product code: starshine_CAS6451-73-6
- Purity/Analytical Methods: >99.0%
6451-73-6 / 3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
Basic Information
CAS
6451-73-6
Multi CAS
Yes
Molecular Formula
C19H21NO4
Molecular Weight
327.400000
Exact Mass
327.147058
InChI
InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
InChIKey
KNWVMRVOBAFFMH-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
89.88
TPSA
62.16
LogP / Solubility
WLOGP
2.77
MLOGP
2.45
XLogP3
2.6
Consensus LogP
2.61
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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- CAS RN: 6453-67-4
- Product Code: starshine_CAS6453-67-4
- Purity/Analytical method: >99.0%
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